Information card for entry 4518773

Structure parameters

• Formula: C18.6 H23.8 N5 O6
• Calculated formula: C18.6 H23.8 N5 O6
• Title of publication: The ¹H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues.
• Authors of publication: Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S.
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 12769 - 12786
• a: 7.7392 ± 0.0004 Å
• b: 15.8949 ± 0.0016 Å
• c: 17.396 ± 0.002 Å
• α: 110.066 ± 0.011°
• β: 90.729 ± 0.007°
• γ: 90.19 ± 0.007°
• Cell volume: 2009.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No